#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/17/9011783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011783
loop_
_publ_author_name
'Bannister, F. A.'
_publ_section_title
;
 The crystal-structure of the bismuth oxyhalides
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              49
_journal_page_last               58
_journal_paper_doi               10.1180/minmag.1935.024.149.01
_journal_volume                  24
_journal_year                    1935
_chemical_compound_source        Synthetic
_chemical_formula_structural     BiOBr
_chemical_formula_sum            'Bi Br O'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.92
_cell_length_b                   3.92
_cell_length_c                   8.11
_cell_formula_units_Z            2
_cell_volume                     124.622
_database_code_amcsd             0014436
_exptl_crystal_density_diffrn    8.125
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Bi O Br'
_cod_database_code               9011783
_amcsd_formula_title             BiOBr
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,x,-z
y,-x,-z
1/2-y,1/2+x,z
x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,-x,-z
-y,x,-z
1/2+y,1/2-x,z
-x,y,z
1/2+x,1/2-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi 0.00000 0.50000 0.15300
O 0.00000 0.00000 0.00000
Br 0.00000 0.50000 0.65000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014436
